logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC00270258

MMsINC code: MMs00848930

Type: Neutral
Formula: C15H22N2O
SMILES:   O=C(NC1CCCC1)C(N(C)C)c1ccccc1
InChI:   InChI=1/C15H22N2O/c1-17(2)14(12-8-4-3-5-9-12)15(18)16-13-10-6-7-11-13/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3,(H,16,18)/t14-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=71.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -2.38482  SlogP: 2.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140521  Sterimol/B1: 2.15067  Sterimol/B2: 3.41611  Sterimol/B3: 3.8857
  Sterimol/B4: 8.81839  Sterimol/L: 12.6588 
 
 Surface and Volume Properties
  Accessible surface: 500.682  Positive charged surface: 381.231  Negative charged surface: 119.45  Volume: 262.875
  Hydrophobic surface: 477.278  Hydrophilic surface: 23.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.